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Nd2ErIn4

Alexandria ALEX

Alex-ID: agm003465633 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2ErIn4
Alex-ID
agm003465633
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
253.16
ų
Cell a
5.6025
Å
Cell b
5.6025
Å
Cell c
8.9858
Å
α angle
108.16
°
β angle
108.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ErIn4
Nd
2.00 · 28.6%
Er
1.00 · 14.3%
In
4.00 · 57.1%

Energy & Stability

Energy above hull
0.6136
eV/atom
Formation energy
0.1381
eV/atom
Corrected total energy
-24.2192
eV
Raw total energy
-24.2192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3238
Total magnetisation
1.0207
μB

Additional Information

Prototype ID

AB2C4_163_spg139

Decomposition

NdErIn2 Nd3In5 ErIn

Computed at

2022-02-17 19:05:18.252937

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003465633).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003465633
data_agm003465633
_cell_length_a     5.60255
_cell_length_b     5.60255
_cell_length_c     8.98584
_cell_angle_alpha  108.16432
_cell_angle_beta   108.16432
_cell_angle_gamma  90.00000
_cell_volume       253.16178
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.61221 0.61221 0.22442 1.00000
  Nd2 Nd 0.38779 0.38779 0.77558 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  In1 In 0.81300 0.81300 0.62599 1.00000
  In2 In 0.18700 0.18700 0.37401 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.50000 0.00000 0.00000 1.00000
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